[(3,5-dichloropyridin-4-yl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase编号: 738521
• 分子式: C14H20Cl2N2O
• 平均质量: 303.2274
• 单一同位素质量: 302.09526863
• SMILES: c1(CN(CCC2OCCCC2)C)c(Cl)cncc1Cl
• Canonical SMILES: CN(Cc1c(Cl)cncc1Cl)CCC1CCCCO1
• InChI: InChI=1S/C14H20Cl2N2O/c1-18(6-5-11-4-2-3-7-19-11)10-12-13(15)8-17-9-14(12)16/h8-9,11H,2-7,10H2,1H3
• InChIKey: DXXQNZNKFXOIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dichloropyridin-4-yl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: [(3,5-dichloropyridin-4-yl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: N-[(3,5-dichloropyridin-4-yl)methyl]-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4459053
• LogD (pH = 7.4): 2.7165453
• Log P: 2.828177
• 摩尔折射率: 79.7745 cm^3
• 极化性: 31.284836 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.06
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5